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1.
The crystal structure of two borophosphates, Rb(Al,Fe)[BP2O8(OH)] (a = 9.381(6), b = 8.398(5), c = 9.579(6) Å, β = 102.605(10)°, sp. gr. P21/c) and K(Fe,Al)[BP2O8(OH)] (a = 5.139(2), b = 8.065(4), c = 8.290(4)Å, α = 86.841(8)°, β = 80.346(8)°, γ = 86.622(8)°, sp. gr. P \(\bar 1\)), obtained by hydrothermal synthesis in the AlCl3: FeCl3: K3PO4(Rb3PO4): B2O3: H2O system has been established using X-ray diffraction (Bruker Smart diffractometer, T = 100 K). Hydrogen atoms are located and their coordinates and thermal parameters are refined. It is shown that the polymorphism of the [BP2O8(OH)]4? borophosphate anion has a morphotropic nature and is related to the substitutions both in the cationic part of the structure and in the octahedral position of the anionic mixed framework. The synthesis of new isotypic triclinic compounds under hydrothermal conditions is predicted.  相似文献   

2.
The crystal structure of Rb2Mn3(H2O)2[P2O7]2, a new phase obtained in the form of single crystals under hydrothermal conditions in the MnCl2–Rb3PO4–H2O system, is determined by X-ray diffraction (Xcalibur-S-CCD diffractometer, R = 0.0270): a = 9.374(2), b = 8.367(2), c = 9.437(2) Å, ß = 99.12(2)°, space group P21/c, Z = 2, Dx = 3.27 g/cm3. A correlation between the unit-cell parameters and the size of cations forming the crystal structures of isostructural A2M3(H2O)2[P2O7]2 diphosphates (A = K, NH4, Rb, or Na; M = Mn, Fe, Co, or Ni) is revealed. It is shown that, due to the topological similarity, the structures of diphosphates and orthophosphates of the farringtonite structural type can undergo mutual transformations.  相似文献   

3.
Compound [UO2(C5H12N2O)5](ClO4)2 is synthesized and characterized by thermogravimetry, IR spectroscopy, and X-ray diffraction. The compound crystallizes in the monoclinic crystal system; a = 15.2985(9) Å, b = 26.9676(15) Å, c = 20.6962(11) Å, β = 100.697(1)°, space group P21/c, Z = 8, and R = 0.0445. Discrete [UO2(C5H12N2O)5]2+ groups belonging to the AM 5 1 crystal chemical group of uranyl complexes (A = UO 2 2+ and M 1=C5H12N2O) are uranium-containing structural units of the crystals.  相似文献   

4.
The crystal structure of a new borophosphate CsAl2BP6O20 obtained by spontaneous crystallization in a multicomponent Cs–Cu–B–P–O system is determined by X-ray diffraction (a = 11.815(2), b = 10.042(2), and c = 26.630(4) Å; space group Pbca, Z = 8, V = 3159.5(10) Å3; R1 = 0.043). A new type of borophosphate anionic 2D radical characterized by the lowest B: P = 1: 6 ratio and containing P3O10 phosphate groups is found in the compound. A mixed-type anionic framework consisting of vertex-sharing BO4 and PO4 tetrahedra and AlO6 octahedra is distinguished in the structure. Large cesium atoms are located in the channels of the framework. Topological relationships are revealed between the structures of the CsAl3(P3O10)2 and CsAl2BP6O20 phases having different cationic compositions. These compounds can be considered quasi-polytypic phases.  相似文献   

5.
The crystal structure of the new compound Rb2[Ti(VO2)3(PO4)3] obtained by hydrothermal synthesis in the RbCl-TiPO4-V2O5-B2O3-H2O system (a = 13.604(2) Å, c = 9.386(2) Å, sp. gr. P6cc, Z = 4, ρcalcd = 3.32 g/cm3) has been studied by X-ray diffraction (Xcalibur-S-CCD diffractometer, R = 0.038). It is shown that the isotypism of Rb2[Ti(VO2)3(PO4)3] and Cs2[Ti(VO2)3(PO4)3] is caused by the flexibility of a mixed anionic framework composed of phosphorus tetrahedra, vanadium five-vertex polyhedra, and titanium octahedra (bases of the crystal structures of these compounds). The topological correlations between the structures of titanium-vanadyl phosphates and benitoite and beryl silicates are analyzed.  相似文献   

6.
The crystal structure of the high-temperature β modification of synthetic orthophosphate KU2(PO4)3 was refined from powder X-ray diffraction data by the Rietveld method: sp. gr. \(R\bar 3c\), the unit-cell parameters a= 9.113(1) Å and c= 24.997(1) Å. The isotropic refinement converged to R wp = 6.15, R B = 2.14, R F = 3.52, and S = 0.42. It was confirmed that β-KU2(PO4)3 belongs to the structure type of sodium zirconium phosphate containing an actinide atom in a sixfold (octahedral) coordination formed by oxygen atoms, which is unusual for orthophosphates. The principal interatomic distances and bond angles in the structure are reported.  相似文献   

7.
The mixed tris-cyclopentadienyl tetrahydrofuranato samarium complex bis-(cyclopentadienyl) methylcyclopentadienyl tetrahydrofuranato samarium (I) was synthesized by reaction of (C5H5)2SmCl with methyl cyclopentadienyl sodium in THF. [(C5H5)2(C5H4CH3)(C4H8O)Sm] (I) was characterized by elemental analyses—IR spectra and MS spectra. The structure of [(C5H5)2(C5H4CH3)(C4H8O)Sm] (I), which has two slightly different independent molecules per asymmetric unit, has been elucidated through complete X-ray analysis. The crystals are monoclinic, with a = 12.791(3) Å, b = 10.467(2) Å, c = 26.108(5) Å, β = 98.22(2)°, and space group Cc, R = 0.0381 for 2103 observed-reflection with I ≥ 3σ(I).  相似文献   

8.
At room temperature, a new coordination polymer [Ni(tpt)(imi)3(H2O)]n was synthesized by the reaction of NiCl2?6H2O, terephthalic acid, and imidazole in aqueous solution. The structure was determined by X-ray crystallography. It crystallizes in monoclinicP21/n space group with the crystal cell parameters ofa = 9.8626(4) Å,b = 15.2498(3) Å, andc = 12.7681(3)Å, β = 90.309(2)°,V = 1920.33(10) Å3, andZ = 4. The crystal X-ray analysis shows that each nickel atom is coordinated by three imidazole ligands, two terephthalate ions, and one water molecule. Each terephthalate ion bridges two nickel atoms to form a zigzag chain. The chains are further linked together via hydrogen bonds to a three-dimensional network.  相似文献   

9.
The synthesis and X-ray diffraction study of compound Rb2[(UO2)2(C2O4)3], which crystallizes in the monoclinic crystal system, are performed. The unit cell parameters are as follows: a = 7.9996(6) Å, b = 8.8259(8) Å, c = 11.3220(7) Å, β = 105.394(2)°, and V = 770.7(1) Å3; space group P21/n, Z = 2, and R 1 = 0.0271. [(UO2)2(C2O4)3]2? layers belonging to the AK 0.5 02 T 11 crystal chemical group of uranyl complexes (A = UO 2 2+ , K 02 = C2O 4 2? , and T 11 = C2O 4 2? ) are uranium-containing structural units of the crystals. The layers are connected with outer-sphere rubidium cations by electrostatic interactions.  相似文献   

10.
The [Co2 L 4(C4H9COO)4(H2O)] coordination compound of cobalt(II) valerate with nicotinamide (L) is synthesized and studied by IR spectroscopy. The crystal structure of the synthesized compound is determined. The crystals are triclinic, and the unit cell parameters are as follows: a = 10.2759(10) Å, b = 16.3858(10) Å, c = 16.4262(10) Å, α = 100.538(10)°, β = 101.199(10)°, γ = 90.813 (10)°, Z = 2, and space group P \(\bar 1\). The structural units of the crystal are dimeric molecular complexes in which pairs of cobalt atoms are linked by triple bridges formed by oxygen atoms of two bidentately coordinated valerate anions and a water molecule. The octahedral coordination of each cobalt atom is complemented by the pyridine nitrogen atoms of two nicotinamide ligands and the oxygen atom of the monodentate valerate group. The hydrocarbon chains of the valerate anions are disordered over two or three positions each.  相似文献   

11.
The monomeric lead(II) complex, [Pb(phen)(H2O)(NO3)2] was prepared by a hydrothermal reaction of Pb(NO3)2, nitrilotriacetic acid, NaOH, 1,10-phenanthroline, and H2O. The structure was determined by X-ray crystallography. It crystallizes in monoclinic P2(1)/n space group with the crystal cell parameters of a = 6.3568(6), b = 20.2345(19), c = 11.2722(9) Å, β = 98.337(4)°, V = 1434.6(2) Å3, and Z = 4. The crystal X-ray analysis shows that the lead atom is six-coordinated by two N atoms of phen ligand, three oxygen atoms of nitrate anions and one water molecule. Owing to the presence of a lone pair of electrons of lead atom, a significant gap occurs in the coordination geometry around Pb ion. A 3D architecture is formed through the strong hydrogen bonding and π–π stacking interactions.  相似文献   

12.
The crystal structure of new manganese potassium copper vanadate KCuMn3(VO4)3, which was prepared by the hydrothermal synthesis in the K2CO3–CuO–MnCl2–V2O5–H2O system, was studied by X-ray diffraction (R = 0.0355): a = 12.396(1) Å, b = 12.944(1) Å, c = 6.9786(5) Å, β = 112.723(1)°, sp. gr. C2/c, Z = 4, ρcalc = 3.938 g/cm3. A comparative analysis of the crystal-chemical features of the new representative of the alluaudite family and related structures of minerals and synthetic phosphates, arsenates, and vanadates of the general formula A(1)A(1)′A(1)″A(2)A(2)′M(1)M(2)2(TO4)3 (where A are sites in the channels of the framework composed of MО6 octahedra and TО4 tetrahedra) was performed. A classification of these structures into subgroups according to the occupancy of A sites is suggested.  相似文献   

13.
The crystal structure of the (Al,V)4(P4O12)3 solid solution, obtained in the single-crystal form by hydrothermal synthesis in the Al(OH)3-VO2-NaCl-H3PO4-H2O system, has been solved by X-ray diffraction analysis (Xcalibur-S-CCD diffractometer, R = 0.0257): a = 13.7477(2) Å, sp. gr. I \(\bar 4\)3d, Z = 4, and ρcalcd = 2.736 g/cm3. It is shown that the crystal structure of the parent cubic Al4(P4O12)3 modification can formally be considered an archetype for the formation of double isosymmetric tetraphosphates on its basis.  相似文献   

14.
Herein we report the crystal structure of trans-PdCl2(PPh2C12H7S3)2, 1, in a different morphology than has previously been reported [Stott et al. (Dalton Trans (4):652–653, 2005]. This structure crystallizes in a P-1 space group with a = 9.4249(19) Å, b = 11.540(2) Å, c = 12.559(3) Å, α = 79.07(3)°, β = 78.04(3)°, γ = 69.44(3)°, Z = 1. The earlier structure possessed a P21/n space group. Additionally the terthienyl moieties of 1 demonstrate the anti orientation exclusively while the P21/n space group structure has some syn and even syn/anti mixed geometries included.  相似文献   

15.
CsFe(MoO4)2 single crystals have been grown by solution-melt crystallization with a charge-to-solvent ratio of 1: 3 (with Cs2Mo3O10 used as a solvent). The crystal structure of this compound has been refined by X-ray diffraction (X8 APEX automatic diffractometer, MoK α radiation, 356 F(hkl), R = 0.0178). The trigonal unit cell has the following parameters: a = b = 5.6051(2) Å, c = 8.0118(4) Å, V = 217.985(15) Å3, Z = 1, ρcalc = 3.875 g/cm3, and sp. gr. P \(\bar 3\) m1. The structure is composed of alternating layers of FeO6 octahedra (with MoO4 tetrahedra attached by sharing vertices) and CsO12 icosahedra.  相似文献   

16.
When studying the phase formation in the CaO-Li2O-B2O3-H2O system, a new Ca,Li pentaborate was synthesized under hydrothermal conditions. The structure of a new compound with the crystallochemical formula CaLi4[B5O8(OH)2]2 (sp. gr. Pb2n, a = 8.807(7), b = 9.372(7), c = 8.265(6) Å, V = 682.2(9) Å3, Z = 2, dcalcd = 2.43 g/cm3, automated SYNTEX-\(P\bar 1\) diffractometer, 2690 reflections, 2θ/θ scan, λMo) is refined up to Rhkl = 0.0557 in the anisotropic approximation of atomic thermal vibrations with allowance for the localized H atoms. The structure of the Ca,Li pentaborate is formed by (010) open boron—oxygen layers formed by two independent [B5O8(OH)2]3? pentagroups, with each of them being formed by three B tetrahedra and two B triangles. The structure framework consists of the above boron—oxygen layers bound by isolated Li tetrahedra. The Ca cations are localized in the centers of eight-vertex polyhedra located in the [001] channels of the Li,B,O framework. Comparative crystallochemical analysis of the new Ca,Li pentaborate and Li pentaborate of the composition Li3[B5O8(OH)2]-II showed that the anionic matrices of both compounds are completely identical, whereas some of the cationic positions are different.  相似文献   

17.
An oxamido-bridged binuclear copper(II) complex, Cu2(oxen)(NCS)2(DMF)2 (1) (H2oxen = N,N′-bis(2-aminoethyl)oxamide, DMF = dimethylformamide), has been synthesized by the reaction of Cu(oxen) · 2H2O with CuCl2 · 2H2O and KSCN in DMF/CH3OH solution, and characterized by elementary analysis, FT-IR spectra and X-ray single-crystal diffraction. Structural analysis reveals that complex 1 forms a centrosymmetric binuclear molecule in which an oxamido group in the trans conformation bridges two crystallographically equivalent five-coordinate copper(II) ions with Cu–Cu distance of 5.279(2) Å. The complex molecules are assembled into a novel 2D layer through weak Cu?S interactions (d Cu–S = 3.341(4) Å) and intermolecular hydrogen bonds. Viewed along the crystallographic b axis, layers display an interesting hydrophobic–hydrophilic–hydrophobic sandwich arrangement, with the hydrophobic layers dominated by dipole interaction of DMF molecules.  相似文献   

18.
A new radical cation salt based on 4,5-(1,4-dioxanediyl-2,3-dithio)-4′,5′-ethylenedithiotetrathiafulvalene (DOET) with the photochromic anion [Fe(CN)5NO]2?, namely, (DOET)4[Fe(CN)5 NO]1.25(C6H5Cl)0.75, is synthesized. Single crystals of this salt are studied using X-ray diffraction [a = 10.398(2) Å, b = 11.168(2) Å, c = 18.499(4) Å, α = 103.14(3)°, β = 92.80(3)°, γ = 106.02(3)°, V = 1996.3(7) Å3, space group \(P\bar 1\), and Z = 1]. In the structure, radical cation layers alternate with anion layers along the c axis. The centrosymmetric dimers are formed by DOET radical cations in the donor layer with packing of the β type. Like the vast majority of DOET-based salts, the new salt possesses semiconductor properties.  相似文献   

19.
A new compound of composition Bi2.53Li0.29Nb2O9 was synthesized in the course of the search for new materials with high ionic conductivity. Its crystal structure was determined from the neutron diffraction data. The new compound Bi2.53Li0.29Nb2O9 is crystallized in the orthorhombic system, sp. gr. Cmc21, and unit-cell parameters a = 24.849(1) Å, b = 5.4536(3) Å, and c = 5.4619(2) Å at T = 290 K (a = 24.843(2) Å, b = 5.4456(5) Å, and c = 5.4546(5) Å at T = 10 K). Within the temperature range 10–870 K, no structural phase transitions were revealed. The atomic coordinates and the thermal factors in the isotropic approximation were refined by the Rietveld method at 290 and 10 K. The data obtained were analyzed based on the calculated local balance of bond strengths.  相似文献   

20.
Bis(acetylacetonato)oxovanadium C10H14O5V (I) and (S)-[2-(N-salicylidene)aminopropionate]oxovanadium monohydrate C10H9NO5V (II) are synthesized. The crystal structures of compounds I and II are determined using single-crystal X-ray diffraction. Crystals of compound I are triclinic, a = 7.4997(19) Å, b = 8.2015(15) Å, c = 11.339(3) Å, α = 91.37(2)°, β = 110.36(2)°, γ = 113.33(2)°, Z = 2, and space group \(P\bar 1\). Crystals of compound II are monoclinic, a = 8.5106(16) Å, b = 7.373(2) Å, c = 9.1941(16) Å, β = 101.88(1)°, Z = 2, and space group P21. The structures of compounds I and II are solved by direct methods and refined to R1 = 0.0382 and 0.0386, respectively. The oxovanadium complexes synthesized are investigated by vibrational spectroscopy.  相似文献   

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